A Tight-Binding Model for Molecular Dynamics of Carbon-Hydrogen Systems

1994 ◽  
Vol 358 ◽  
Author(s):  
G. Kopidakis ◽  
C.Z. Wang ◽  
C.M. Soukoulis ◽  
K.M. Ho
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Tight Binding ◽  
Carbon Clusters ◽  
Vibrational Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
Hydrocarbon Molecules ◽  
Hydrogen Systems

ABSTRACTA model for studying carbon-hydrogen systems with molecular dynamics (MD) is developed based on an empirical tight-binding approach for the calculation of the interatomic forces. The parameters involved are obtained by fitting to the structure of methane. The transferability of the model is tested by reproducing accurately several electronic, structural, and vibrational properties of hydrocarbon molecules. Ab initio results on carbon clusters with hydrogen are compared with the results obtained with our model.

ISOMERS OF COPPER CLUSTERS OBTAINED BY A MOLECULAR DYNAMICS MODEL

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2359-2364
Author(s):  
LING WANG ◽  
XI-JING NING
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Magic Number ◽  
Tight Binding Model ◽  
Dynamics Model ◽  
Binding Model ◽  
Higher Symmetry ◽  
Empirical Potential ◽  
Copper Clusters ◽  
Moment Approximation

A molecular dynamics model was developed to search for stable copper clusters with up to 60 atoms by Gupts empirical potential based on the second-moment approximation to tight-binding model (TB-SMA). We found that isomers do not emerge until the clusters have more than 7 atoms, getting more for clusters with 30~52 atoms, and the magic number, 13, 19, 23, 26, 28, 32, 38, 43, 46, 49, and 55 have ground clusters with higher symmetry and have few isomers.

Structural Disorder and Localized Gap States in Silicon Grain Boundaries from a Tight-Binding Model

1997 ◽  
Vol 491 ◽  
Author(s):  
F. Cleri ◽  
P. Keblinski ◽  
L. Colombo ◽  
S. R. Phillpot ◽  
D. Wolf
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Tight Binding ◽  
Structural Disorder ◽  
High Energy ◽  
Tight Binding Model ◽  
Binding Model ◽  
Dynamics Simulations ◽  
Gap States ◽  
Forbidden Gap

ABSTRACTTight-binding molecular dynamics simulations of typical high-energy grain boundaries in silicon show that the atomic structure of the interface in thermodynamic equilibrium is similar to that of bulk amorphous silicon and contains coordination defects. The corresponding electronic structure is also amorphous-like, displaying extra states in the forbidden gap mainly localized around the coordination defects, where large changes in the bond-hybridization character are observed. It is proposed that such coordination defects in disordered high-energy grain boundaries are responsible for the experimentally observed gap states in polycrystalline Si.

scholarly journals Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the effective-medium tight-binding model

1996 ◽  
Vol 360 (1-3) ◽  
pp. 221-228 ◽  
Author(s):  
K. Stokbro ◽  
K.W. Jacobsen ◽  
J.K. Nørskov ◽  
D.M. Deaven ◽  
C.Z. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Effective Medium ◽  
Tight Binding Model ◽  
Binding Model ◽  
Dynamics Simulations

scholarly journals Ab initio four-band Wannier tight-binding model for generic twisted graphene systems

2021 ◽  
Vol 104 (8) ◽  
Author(s):  
Jin Cao ◽  
Maoyuan Wang ◽  
Shi-Feng Qian ◽  
Cheng-Cheng Liu ◽  
Yugui Yao
Keyword(s):  
Ab Initio ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Twisted Graphene

Environment-Dependent Tight-Binding Model for Molybdenum

1997 ◽  
Vol 491 ◽  
Author(s):  
H. Haas ◽  
C. Z. Wang ◽  
M. Fähnle ◽  
C. Elsässer ◽  
K. M. Ho
Keyword(s):  
Ab Initio ◽  
Surface Properties ◽  
Tight Binding ◽  
Experimental Results ◽  
Hamiltonian Matrix ◽  
Tight Binding Model ◽  
Repulsive Potential ◽  
Binding Model

ABSTRACTA transferable orthogonal tight-binding model for molybdenum is developed which goes beyond the traditional two-center approximation. The elements of the Hamiltonian matrix as well as the repulsive potential are allowed to depend on the environment. Several bulk, atomic defect and surface properties are calculated and compared with ab-initio data and experimental results to check the accuracy of the model.

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